smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)S1 ZINC000408752212 570034625 /nfs/dbraw/zinc/03/46/25/570034625.db2.gz GQGXGLKOOLXNCM-YVLHZVERSA-N -1 3 474.336 3.573 40 10 JHCBHM COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3[O-])C2=O)cc(OC)c1OC ZINC000001801906 194142952 /nfs/dbraw/zinc/14/29/52/194142952.db2.gz OJKFQJFOXPXHEU-LDADJPATSA-N -1 3 474.560 3.648 40 10 JHCBHM CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000006576912 554551974 /nfs/dbraw/zinc/55/19/74/554551974.db2.gz JAFDXWVQNKUNSI-XPWALMASSA-N -1 3 457.486 3.502 40 10 JHCBHM O=C([O-])[C@@]1(Cc2c[nH]c3ccccc23)[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 ZINC000013554555 555493446 /nfs/dbraw/zinc/49/34/46/555493446.db2.gz DXSRGCQCCJDVEK-KVOKEACQSA-N -1 3 499.498 3.529 40 10 JHCBHM COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000032109978 556420151 /nfs/dbraw/zinc/42/01/51/556420151.db2.gz FNVQTPCCMXSRDK-RQZCQDPDSA-N -1 3 461.883 3.942 40 10 JHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccccc2OS(=O)(=O)c2ccc3ccccc3c2)S1 ZINC000408758694 570036278 /nfs/dbraw/zinc/03/62/78/570036278.db2.gz PHHUCFUCAYMMLC-MOSHPQCFSA-N -1 3 452.513 3.714 40 10 JHCBHM CCOc1cc(/C=C2/C(=O)N(CCOC)C(=O)N(c3ccccc3)C2=O)cc(Br)c1[O-] ZINC000409020764 570102805 /nfs/dbraw/zinc/10/28/05/570102805.db2.gz SYEUSIKAMHARJO-WJDWOHSUSA-N -1 3 489.322 3.579 40 10 JHCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(Br)c2)S1 ZINC000409083035 570122245 /nfs/dbraw/zinc/12/22/45/570122245.db2.gz UOSBZNOOISUHTA-LICLKQGHSA-N -1 3 495.376 3.632 40 10 JHCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)ccc2OS(=O)(=O)c2ccc(C)cc2)S1 ZINC000409088155 570123886 /nfs/dbraw/zinc/12/38/86/570123886.db2.gz DWKGBPBYGOGUNT-LICLKQGHSA-N -1 3 450.925 3.523 40 10 JHCBHM CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102862059 130333150 /nfs/dbraw/zinc/33/31/50/130333150.db2.gz CDYCBOBSXDNMEZ-XPWALMASSA-N -1 3 458.474 3.712 40 10 JHCBHM CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100766529 569769274 /nfs/dbraw/zinc/76/92/74/569769274.db2.gz BJJVWVVNARMKBX-VABKMULXSA-N -1 3 458.474 3.712 40 10 JHCBHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000101097805 569782477 /nfs/dbraw/zinc/78/24/77/569782477.db2.gz GPSBPCRAJCYULB-SMIHKQSGSA-N -1 3 488.500 3.721 40 10 JHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)S1 ZINC000033681729 569630736 /nfs/dbraw/zinc/63/07/36/569630736.db2.gz LDQHCEZHXKBDRQ-YVLHZVERSA-N -1 3 474.336 3.573 40 10 JHCBHM C[C@@H]1CCCN(c2ccc(C[N-]S(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)cc2)C1 ZINC000223188424 569902696 /nfs/dbraw/zinc/90/26/96/569902696.db2.gz JPWIXXVTBNZJJQ-MRXNPFEDSA-N -1 3 471.608 3.505 40 10 JHCBHM Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000223270377 569905542 /nfs/dbraw/zinc/90/55/42/569905542.db2.gz RMVUYLMGHRMRDJ-DHIUTWEWSA-N -1 3 463.607 3.721 40 10 JHCBHM Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1C(=O)[O-] ZINC000223270302 569905602 /nfs/dbraw/zinc/90/56/02/569905602.db2.gz GITIGFQDXXBHAK-GOTSBHOMSA-N -1 3 463.607 3.721 40 10 JHCBHM C[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccc(N2CCC(C)CC2)cc1 ZINC000225793539 570021963 /nfs/dbraw/zinc/02/19/63/570021963.db2.gz FUXISYUCKCAFHL-OAHLLOKOSA-N -1 3 465.645 3.799 40 10 JHCBHM Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCOCC1 ZINC000408532146 570188420 /nfs/dbraw/zinc/18/84/20/570188420.db2.gz MAFICVRHUGSUGL-CYVLTUHYSA-N -1 3 468.517 3.977 40 10 JHCBHM COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCCc1c[nH]c2ccc(F)cc12 ZINC000020287432 555756205 /nfs/dbraw/zinc/75/62/05/555756205.db2.gz ALLVJGIXZBPOPM-UCQKPKSFSA-N -1 3 452.461 3.818 40 10 JHCBHM Cc1cccc(N2C(=O)[C@H]3[C@@H](c4ccccc4[O-])[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)c1 ZINC000102782614 569823884 /nfs/dbraw/zinc/82/38/84/569823884.db2.gz PMFCFDUUWAOEOT-IKOOFXLXSA-N -1 3 495.535 3.698 40 10 JHCBHM Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000223270671 569905538 /nfs/dbraw/zinc/90/55/38/569905538.db2.gz KWALLZACVMLYAZ-PKTZIBPZSA-N -1 3 463.607 3.721 40 10 JHCBHM C[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccc(N2CCCCC2)cc1 ZINC000225848436 570024684 /nfs/dbraw/zinc/02/46/84/570024684.db2.gz LWNFHVIPYMYNBG-CQSZACIVSA-N -1 3 451.618 3.553 40 10 JHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(OS(=O)(=O)c3ccc4ccccc4c3)c2)S1 ZINC000408761686 570037029 /nfs/dbraw/zinc/03/70/29/570037029.db2.gz AUICRIVDAZAGRK-NDENLUEZSA-N -1 3 452.513 3.714 40 10 JHCBHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000409083937 570122455 /nfs/dbraw/zinc/12/24/55/570122455.db2.gz WTLOPUJGFGNHKK-WOJGMQOQSA-N -1 3 494.978 3.921 40 10 JHCBHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000009193096 554966357 /nfs/dbraw/zinc/96/63/57/554966357.db2.gz GPSBPCRAJCYULB-VXNXHJTFSA-N -1 3 488.500 3.721 40 10 JHCBHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCc1ccccc1OC ZINC000020287156 555755360 /nfs/dbraw/zinc/75/53/60/555755360.db2.gz GDNJSCYMFANHAD-STZFKDTASA-N -1 3 450.520 3.634 40 10 JHCBHM Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2[O-])[NH2+][C@@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])c1 ZINC000020548082 555806675 /nfs/dbraw/zinc/80/66/75/555806675.db2.gz PMFCFDUUWAOEOT-RGYUWNBKSA-N -1 3 495.535 3.698 40 10 JHCBHM CCN(CC)c1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 ZINC000225304027 569989173 /nfs/dbraw/zinc/98/91/73/569989173.db2.gz RNKSGYDUEBELNS-UHFFFAOYSA-N -1 3 480.015 3.769 40 10 JHCBHM COc1cc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc(I)c1[O-] ZINC000409206128 570167183 /nfs/dbraw/zinc/16/71/83/570167183.db2.gz HSGYYVZCQMKGNN-RIYZIHGNSA-N -1 3 486.356 3.961 40 10 JHCBHM COC(=O)C=c1[n-]n(-c2ccc(OC)cc2)c(=O)c1=C(C)NCCSc1ccc(C)cc1 ZINC000020287279 555755767 /nfs/dbraw/zinc/75/57/67/555755767.db2.gz SIWGRFRWJYZBHG-QJOMJCCJSA-N -1 3 453.564 3.925 40 10 JHCBHM CCC[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccc(OC)cc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000036034339 569752389 /nfs/dbraw/zinc/75/23/89/569752389.db2.gz PJFUKQUHHPUDEJ-FAWUNYRSSA-N -1 3 474.513 3.628 40 10 JHCBHM C[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccc(N2CCC(C)CC2)cc1 ZINC000225793563 570021933 /nfs/dbraw/zinc/02/19/33/570021933.db2.gz FUXISYUCKCAFHL-HNNXBMFYSA-N -1 3 465.645 3.799 40 10 JHCBHM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C ZINC000408526397 570185943 /nfs/dbraw/zinc/18/59/43/570185943.db2.gz BFUGTSVVVYEXDE-CYVLTUHYSA-N -1 3 462.529 3.725 40 10 JHCBHM CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000020189488 555690843 /nfs/dbraw/zinc/69/08/43/555690843.db2.gz JAFDXWVQNKUNSI-VJBWXMMDSA-N -1 3 457.486 3.502 40 10 JHCBHM CCC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccc(OC)cc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000036034337 569752265 /nfs/dbraw/zinc/75/22/65/569752265.db2.gz PJFUKQUHHPUDEJ-RNLGNXJRSA-N -1 3 474.513 3.628 40 10 JHCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)ccc2OS(=O)(=O)c2ccc(Cl)cc2)S1 ZINC000409084369 570122571 /nfs/dbraw/zinc/12/25/71/570122571.db2.gz XTWWEPCNGFGYPU-CXUHLZMHSA-N -1 3 471.343 3.868 40 10 JHCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)S1 ZINC000409092908 570125497 /nfs/dbraw/zinc/12/54/97/570125497.db2.gz WSTZHABWPCGDSN-CXUHLZMHSA-N -1 3 471.343 3.868 40 10 JHCBHM C[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260838935 570159952 /nfs/dbraw/zinc/15/99/52/570159952.db2.gz FPTUTHOXAQVMRE-GJZGRUSLSA-N -1 3 465.645 3.799 40 10 JHCBHM COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4)cc3)CC2)cc1 ZINC000016293297 524413213 /nfs/dbraw/zinc/41/32/13/524413213.db2.gz PIIUGXHUNPZDJQ-UHFFFAOYSA-N -1 3 495.601 3.532 40 10 JHCBHM CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018117491 556289862 /nfs/dbraw/zinc/28/98/62/556289862.db2.gz CDYCBOBSXDNMEZ-VABKMULXSA-N -1 3 458.474 3.712 40 10 JHCBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 ZINC000108117140 569858726 /nfs/dbraw/zinc/85/87/26/569858726.db2.gz BWPNUIQPHUHETI-ZDLGFXPLSA-N -1 3 473.938 3.781 40 10 JHCBHM C[C@H]1CCCN(c2ccc(C[N-]S(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)cc2)C1 ZINC000223188496 569902736 /nfs/dbraw/zinc/90/27/36/569902736.db2.gz JPWIXXVTBNZJJQ-INIZCTEOSA-N -1 3 471.608 3.505 40 10 JHCBHM [O-]c1c(O)c(Br)cc(-c2nnc3nc4[nH]c5ccccc5c4nn32)c1Br ZINC000261365268 570168922 /nfs/dbraw/zinc/16/89/22/570168922.db2.gz QZTUJQFNGCMEBQ-UHFFFAOYSA-N -1 3 476.088 3.757 40 10 JHCBHM [O-]c1c(O)c(Br)cc(-c2n[nH]c3nc4nc5ccccc5c-4nn32)c1Br ZINC000261365268 570168923 /nfs/dbraw/zinc/16/89/23/570168923.db2.gz QZTUJQFNGCMEBQ-UHFFFAOYSA-N -1 3 476.088 3.757 40 10 JHCBHM [O-]c1c(Br)cc(-c2nnc3nc4[nH]c5ccccc5c4nn32)c(Br)c1O ZINC000261365268 570168924 /nfs/dbraw/zinc/16/89/24/570168924.db2.gz QZTUJQFNGCMEBQ-UHFFFAOYSA-N -1 3 476.088 3.757 40 10 JHCBHM COC(=O)C1=C(C)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000408585537 570207939 /nfs/dbraw/zinc/20/79/39/570207939.db2.gz ZGZOKISACPEFHB-YBEGLDIGSA-N -1 3 459.252 3.940 40 10 JHCBHM CC(=O)C(=NNc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000104124066 569841295 /nfs/dbraw/zinc/84/12/95/569841295.db2.gz QBYVQVCDJSUMGT-ILIWDHLYSA-N -1 3 486.941 3.919 40 10 JHCBHM CC(=O)C(=NNc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000104124056 569841318 /nfs/dbraw/zinc/84/13/18/569841318.db2.gz QBYVQVCDJSUMGT-SVPNMLMASA-N -1 3 486.941 3.919 40 10 JHCBHM CC(=O)C(=NNc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000104124061 569841423 /nfs/dbraw/zinc/84/14/23/569841423.db2.gz QBYVQVCDJSUMGT-MWFTZXFNSA-N -1 3 486.941 3.919 40 10 JHCBHM Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000223270617 569905587 /nfs/dbraw/zinc/90/55/87/569905587.db2.gz KWALLZACVMLYAZ-DHIUTWEWSA-N -1 3 463.607 3.721 40 10 JHCBHM CCC[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccc(OC)cc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000009972451 555571647 /nfs/dbraw/zinc/57/16/47/555571647.db2.gz PJFUKQUHHPUDEJ-GIRPNKPCSA-N -1 3 474.513 3.628 40 10 JHCBHM COc1ccc(-c2coc3c(ccc([O-])c3CN3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)c2=O)cc1 ZINC000085387554 569709838 /nfs/dbraw/zinc/70/98/38/569709838.db2.gz WKQHKMRCOFAVLC-PKOBYXMFSA-N -1 3 470.525 3.955 40 10 JHCBHM CC(=O)C(=NNc1ccc(S(=O)(=O)[N-]c2nncs2)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000104124071 569841490 /nfs/dbraw/zinc/84/14/90/569841490.db2.gz YKCSTRUIMLEQPE-GBWQBGJGSA-N -1 3 478.943 3.672 40 10 JHCBHM Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000223270773 569905591 /nfs/dbraw/zinc/90/55/91/569905591.db2.gz KWALLZACVMLYAZ-GOTSBHOMSA-N -1 3 463.607 3.721 40 10 JHCBHM C[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260838939 570160001 /nfs/dbraw/zinc/16/00/01/570160001.db2.gz FPTUTHOXAQVMRE-LSDHHAIUSA-N -1 3 465.645 3.799 40 10 JHCBHM Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1C=Nc1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C ZINC000408532252 570188508 /nfs/dbraw/zinc/18/85/08/570188508.db2.gz MERWHLCRZMBVJO-FXBPSFAMSA-N -1 3 496.571 3.585 40 10 JHCBHM COC(=O)C1=C(C)N(c2ccc(C(=O)OC)cc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000408585208 570207930 /nfs/dbraw/zinc/20/79/30/570207930.db2.gz XRAGBHKCQVOQHC-BOPFTXTBSA-N -1 3 472.291 3.819 40 10 JHCBHM CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102862053 130333290 /nfs/dbraw/zinc/33/32/90/130333290.db2.gz CDYCBOBSXDNMEZ-RJGXRXQPSA-N -1 3 458.474 3.712 40 10 JHCBHM Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@](Cc2c[nH]c4ccccc24)(C(=O)[O-])[NH2+][C@@H]3c2ccccc2[O-])c1 ZINC000102782611 569823812 /nfs/dbraw/zinc/82/38/12/569823812.db2.gz PMFCFDUUWAOEOT-ZTVFFDQVSA-N -1 3 495.535 3.698 40 10 JHCBHM Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000223270440 569905564 /nfs/dbraw/zinc/90/55/64/569905564.db2.gz RMVUYLMGHRMRDJ-PKTZIBPZSA-N -1 3 463.607 3.721 40 10 JHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc(C)cc2)S1 ZINC000408763927 570037634 /nfs/dbraw/zinc/03/76/34/570037634.db2.gz GLVHTBFZZLANSG-YVLHZVERSA-N -1 3 495.376 3.632 40 10 JHCBHM CCOc1cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc(I)c1[O-] ZINC000409140977 570144578 /nfs/dbraw/zinc/14/45/78/570144578.db2.gz GDELOSKYJKJEEW-GDNBJRDFSA-N -1 3 494.310 3.796 40 10 JHCBHM CCc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNc2ccc3nc(C)[nH]c3c2)C1=O ZINC000408534978 570189815 /nfs/dbraw/zinc/18/98/15/570189815.db2.gz XAXQLZNMBNNUHC-XNTDXEJSSA-N -1 3 468.311 3.775 40 10 JHCBHM O=C([O-])[C@@]1(Cc2c[nH]c3ccccc23)[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000102777476 569823638 /nfs/dbraw/zinc/82/36/38/569823638.db2.gz DXSRGCQCCJDVEK-PVIBPIFHSA-N -1 3 499.498 3.529 40 10 JHCBHM O=C([O-])[C@@]1(Cc2c[nH]c3ccccc23)[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 ZINC000102777484 569823656 /nfs/dbraw/zinc/82/36/56/569823656.db2.gz DXSRGCQCCJDVEK-MUCKBHKGSA-N -1 3 499.498 3.529 40 10 JHCBHM C[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(N2CCCCC2)cc1 ZINC000225392164 569994719 /nfs/dbraw/zinc/99/47/19/569994719.db2.gz JDTVUFDWZCJNSE-MRXNPFEDSA-N -1 3 471.608 3.820 40 10 JHCBHM COC(=O)COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc1 ZINC000409147978 570147886 /nfs/dbraw/zinc/14/78/86/570147886.db2.gz XJQPXSDTLRMMSM-YVLHZVERSA-N -1 3 476.963 3.746 40 10 JHCBHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408531290 570187942 /nfs/dbraw/zinc/18/79/42/570187942.db2.gz PFEYLSGPHVYIAS-NVMNQCDNSA-N -1 3 472.435 3.800 40 10 JHCBHM Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2[O-])[NH2+][C@@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000013571552 555509951 /nfs/dbraw/zinc/50/99/51/555509951.db2.gz IKEAXQUWETZWMG-RGYUWNBKSA-N -1 3 495.535 3.698 40 10 JHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Br)ccc2OCC(=O)Nc2cccc(C)c2)S1 ZINC000033711128 569631261 /nfs/dbraw/zinc/63/12/61/569631261.db2.gz SPMTUZJHYSGWJX-ZDLGFXPLSA-N -1 3 488.363 3.881 40 10 JHCBHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000101097807 569782473 /nfs/dbraw/zinc/78/24/73/569782473.db2.gz GPSBPCRAJCYULB-SGNDLWITSA-N -1 3 488.500 3.721 40 10 JHCBHM CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000136132550 569864523 /nfs/dbraw/zinc/86/45/23/569864523.db2.gz BJJVWVVNARMKBX-RJGXRXQPSA-N -1 3 458.474 3.712 40 10 JHCBHM CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000011907939 555855613 /nfs/dbraw/zinc/85/56/13/555855613.db2.gz BJJVWVVNARMKBX-VJBWXMMDSA-N -1 3 458.474 3.712 40 10 JHCBHM CCN(CC)c1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 ZINC000225862277 570025399 /nfs/dbraw/zinc/02/53/99/570025399.db2.gz JBMLUGORPRJHMD-UHFFFAOYSA-N -1 3 480.015 3.769 40 10 JHCBHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000408532747 570188635 /nfs/dbraw/zinc/18/86/35/570188635.db2.gz VQARCNKUCXDRFB-NDENLUEZSA-N -1 3 453.520 3.518 40 10 JHCBHM Cc1[n-]n(-c2ccc(Br)c(C)c2)c(=O)c1C=Nc1ccc2c(c1)n(C)c(=O)n2C ZINC000408535656 570190058 /nfs/dbraw/zinc/19/00/58/570190058.db2.gz UDFSBKQXBAYTRI-WJDWOHSUSA-N -1 3 454.328 3.666 40 10 JHCBHM O=C1c2ccccc2C(=O)N1Cc1cc(Br)cc(CN2C(=O)c3ccccc3C2=O)c1[O-] ZINC000001717553 194131930 /nfs/dbraw/zinc/13/19/30/194131930.db2.gz RFBLGFLWOYLGNB-UHFFFAOYSA-N -1 3 491.297 3.747 40 10 JHCBHM C[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000224443433 569944688 /nfs/dbraw/zinc/94/46/88/569944688.db2.gz FPTUTHOXAQVMRE-CABCVRRESA-N -1 3 465.645 3.799 40 10 JHCBHM C[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(N2CCCCC2)cc1 ZINC000225392210 569994745 /nfs/dbraw/zinc/99/47/45/569994745.db2.gz JDTVUFDWZCJNSE-INIZCTEOSA-N -1 3 471.608 3.820 40 10 JHCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccccc2)S1 ZINC000409079233 570121100 /nfs/dbraw/zinc/12/11/00/570121100.db2.gz KPWJUTGLRBNZEJ-OVCLIPMQSA-N -1 3 471.343 3.868 40 10 JHCBHM Cc1[n-]n(-c2ccc(Br)c(C)c2)c(=O)c1C=Nc1cc2c(cc1N(C)C)n(C)c(=O)n2C ZINC000408532586 570188658 /nfs/dbraw/zinc/18/86/58/570188658.db2.gz QJWCDCVMZZAVKE-VBKFSLOCSA-N -1 3 497.397 3.732 40 10 JHCBHM COc1cc(/C=C2/SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc(OC)c1OC ZINC000002262723 554123030 /nfs/dbraw/zinc/12/30/30/554123030.db2.gz INKVRZBBTOWCCZ-MHWRWJLKSA-N -1 3 464.952 3.912 40 10 JHCBHM COc1cc(C(=O)[N-]N2C(=O)/C(=C/c3c[nH]c4ccccc34)SC2=S)cc(OC)c1OC ZINC000008828445 554718848 /nfs/dbraw/zinc/71/88/48/554718848.db2.gz UWQDLJPXHRUBNA-ZDLGFXPLSA-N -1 3 469.544 3.740 40 10 JHCBHM N=C1/C(=C\c2cc(Br)ccc2[O-])C(=O)N=C2SC(COc3ccccc3)=NN21 ZINC000027838109 556309102 /nfs/dbraw/zinc/30/91/02/556309102.db2.gz FRDJPAKMJFMGRJ-OVDNTTTISA-N -1 3 457.309 3.853 40 10 JHCBHM Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4[O-])[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000102782356 569823822 /nfs/dbraw/zinc/82/38/22/569823822.db2.gz IKEAXQUWETZWMG-IKOOFXLXSA-N -1 3 495.535 3.698 40 10 JHCBHM CC(=O)C(=NNc1ccc(S(=O)(=O)[N-]c2nncs2)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000104124085 569841500 /nfs/dbraw/zinc/84/15/00/569841500.db2.gz YKCSTRUIMLEQPE-PXFSWQRTSA-N -1 3 478.943 3.672 40 10 JHCBHM Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1C(=O)[O-] ZINC000223270204 569905567 /nfs/dbraw/zinc/90/55/67/569905567.db2.gz GITIGFQDXXBHAK-PKTZIBPZSA-N -1 3 463.607 3.721 40 10 JHCBHM C[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000224443382 569944713 /nfs/dbraw/zinc/94/47/13/569944713.db2.gz FPTUTHOXAQVMRE-HUUCEWRRSA-N -1 3 465.645 3.799 40 10 JHCBHM COc1cc(/C=C2\SC(N3CCN(c4cccc(Cl)c4)CC3)=NC2=O)cc(OC)c1[O-] ZINC000009189251 554961428 /nfs/dbraw/zinc/96/14/28/554961428.db2.gz BQDQBEXAMVVCIG-UNOMPAQXSA-N -1 3 459.955 3.855 40 10 JHCBHM Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2[O-])[NH2+][C@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000102782353 569823854 /nfs/dbraw/zinc/82/38/54/569823854.db2.gz IKEAXQUWETZWMG-VYUAFQCHSA-N -1 3 495.535 3.698 40 10 JHCBHM Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@](Cc2c[nH]c4ccccc24)(C(=O)[O-])[NH2+][C@@H]3c2ccccc2[O-])cc1 ZINC000102782350 569823875 /nfs/dbraw/zinc/82/38/75/569823875.db2.gz IKEAXQUWETZWMG-ZTVFFDQVSA-N -1 3 495.535 3.698 40 10 JHCBHM Cc1cccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4[O-])[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)c1 ZINC000102782616 569823888 /nfs/dbraw/zinc/82/38/88/569823888.db2.gz PMFCFDUUWAOEOT-RTAAPDIRSA-N -1 3 495.535 3.698 40 10 JHCBHM COc1ccc(N2CCN(C(=O)CSc3nnc(-c4cc5ccccc5cc4[O-])n3C)CC2)cc1 ZINC000017995966 524412472 /nfs/dbraw/zinc/41/24/72/524412472.db2.gz JPLGGXMXOVYUKB-UHFFFAOYSA-N -1 3 489.601 3.790 40 10 JHCBHM Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2[O-])[NH2+][C@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])c1 ZINC000102782613 569823892 /nfs/dbraw/zinc/82/38/92/569823892.db2.gz PMFCFDUUWAOEOT-VYUAFQCHSA-N -1 3 495.535 3.698 40 10 JHCBHM Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000223270498 569905549 /nfs/dbraw/zinc/90/55/49/569905549.db2.gz RMVUYLMGHRMRDJ-XZOQPEGZSA-N -1 3 463.607 3.721 40 10 JHCBHM Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@](Cc2c[nH]c4ccccc24)(C(=O)[O-])[NH2+][C@@H]3c2ccccc2[O-])cc1 ZINC000009187081 554959487 /nfs/dbraw/zinc/95/94/87/554959487.db2.gz IKEAXQUWETZWMG-MNGFJMBLSA-N -1 3 495.535 3.698 40 10 JHCBHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000013758753 555611928 /nfs/dbraw/zinc/61/19/28/555611928.db2.gz GPSBPCRAJCYULB-HJOGWXRNSA-N -1 3 488.500 3.721 40 10 JHCBHM Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1C(=O)[O-] ZINC000223270150 569905562 /nfs/dbraw/zinc/90/55/62/569905562.db2.gz GITIGFQDXXBHAK-DHIUTWEWSA-N -1 3 463.607 3.721 40 10 JHCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Br)ccc2OS(=O)(=O)c2ccc(C)cc2)S1 ZINC000409077692 570120461 /nfs/dbraw/zinc/12/04/61/570120461.db2.gz GLVHTBFZZLANSG-LICLKQGHSA-N -1 3 495.376 3.632 40 10 JHCBHM COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000409084756 570122687 /nfs/dbraw/zinc/12/26/87/570122687.db2.gz XXZHYOAFOGFKQX-LICLKQGHSA-N -1 3 480.951 3.531 40 10 JHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Br)ccc2OCC(=O)Nc2ccccc2)S1 ZINC000408527308 570186353 /nfs/dbraw/zinc/18/63/53/570186353.db2.gz ACRULRIGQUTDSA-YVLHZVERSA-N -1 3 474.336 3.573 40 10 JHCBHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C ZINC000408532398 570188523 /nfs/dbraw/zinc/18/85/23/570188523.db2.gz MNVSSFYLFVZWGP-JXAWBTAJSA-N -1 3 464.957 3.849 40 10 JHCBHM Cc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4[O-])[NH2+][C@@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@@H]3C2=O)cc1 ZINC000009187080 554959406 /nfs/dbraw/zinc/95/94/06/554959406.db2.gz IKEAXQUWETZWMG-XHHBKWMTSA-N -1 3 495.535 3.698 40 10 JHCBHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCCc1c[nH]c2ccc(C)cc12 ZINC000020287401 555755738 /nfs/dbraw/zinc/75/57/38/555755738.db2.gz NVMLRMGVSROLGV-JLPGSUDCSA-N -1 3 475.505 3.757 40 10 JHCBHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCc1ccc(OC)cc1 ZINC000112296108 569861176 /nfs/dbraw/zinc/86/11/76/569861176.db2.gz XDYAKFKOKCTIGT-STZFKDTASA-N -1 3 450.520 3.634 40 10 JHCBHM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccncc1 ZINC000408967115 570087895 /nfs/dbraw/zinc/08/78/95/570087895.db2.gz SIOSJGGEZFZLCZ-XDHOZWIPSA-N -1 3 465.307 3.918 40 10 JHCBHM CCOc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc(I)c1[O-] ZINC000058865758 195385757 /nfs/dbraw/zinc/38/57/57/195385757.db2.gz NPXPAKTXJNZAFH-UHFFFAOYSA-N -1 3 458.248 3.539 40 10 JHCBHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCc1ccc(F)cc1 ZINC000112295539 569861207 /nfs/dbraw/zinc/86/12/07/569861207.db2.gz XZXIXUGCXINIBW-STZFKDTASA-N -1 3 452.511 3.807 40 10 JHCBHM Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000223270725 569905596 /nfs/dbraw/zinc/90/55/96/569905596.db2.gz KWALLZACVMLYAZ-XZOQPEGZSA-N -1 3 463.607 3.721 40 10 JHCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)S1 ZINC000409080077 570121392 /nfs/dbraw/zinc/12/13/92/570121392.db2.gz LAENMDRNCOOMTP-LICLKQGHSA-N -1 3 450.925 3.523 40 10 JHCBHM Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1C=Nc1cc2c(cc1N(C)C)n(C)c(=O)n2C ZINC000408531785 570188240 /nfs/dbraw/zinc/18/82/40/570188240.db2.gz LQIAIGBIVKJCAS-CYVLTUHYSA-N -1 3 454.534 3.815 40 10 JHCBHM Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4[O-])[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000102782359 569823847 /nfs/dbraw/zinc/82/38/47/569823847.db2.gz IKEAXQUWETZWMG-RTAAPDIRSA-N -1 3 495.535 3.698 40 10 JHCBHM CC(=O)C(=NNc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000104124051 569841386 /nfs/dbraw/zinc/84/13/86/569841386.db2.gz QBYVQVCDJSUMGT-HNQMNILESA-N -1 3 486.941 3.919 40 10 JHCBHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 ZINC000408530197 570187570 /nfs/dbraw/zinc/18/75/70/570187570.db2.gz LDPXUTACTSNJMQ-WQRHYEAKSA-N -1 3 473.938 3.863 40 10 JHCBHM Cc1cccc(N2C(=O)[C@H]3[C@H](c4ccccc4[O-])[NH2+][C@@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@@H]3C2=O)c1 ZINC000009187374 554959927 /nfs/dbraw/zinc/95/99/27/554959927.db2.gz PMFCFDUUWAOEOT-XHHBKWMTSA-N -1 3 495.535 3.698 40 10 JHCBHM COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(Cn2cnnc2)cc1 ZINC000020287464 555756104 /nfs/dbraw/zinc/75/61/04/555756104.db2.gz KBYZYVOCAXLWFK-JCMHNJIXSA-N -1 3 487.545 3.588 40 10 JHCBHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)Nc1ccc(Cn2cnnc2)cc1 ZINC000020287464 555756107 /nfs/dbraw/zinc/75/61/07/555756107.db2.gz KBYZYVOCAXLWFK-JCMHNJIXSA-N -1 3 487.545 3.588 40 10 JHCBHM CC(=O)C(=NNc1ccc(S(=O)(=O)[N-]c2nncs2)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000104124075 569841629 /nfs/dbraw/zinc/84/16/29/569841629.db2.gz YKCSTRUIMLEQPE-LSJZCYCUSA-N -1 3 478.943 3.672 40 10 JHCBHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCOc1ccccc1OC ZINC000113471573 569861837 /nfs/dbraw/zinc/86/18/37/569861837.db2.gz OJBCBGQTYDBZAO-JCMHNJIXSA-N -1 3 480.546 3.513 40 10 JHCBHM CCCN1C(=O)/C(=C\c2ccc([O-])c(I)c2)C(=O)N(c2ccccc2)C1=S ZINC000409022158 570103235 /nfs/dbraw/zinc/10/32/35/570103235.db2.gz GYQQOJHZCWAIEY-RVDMUPIBSA-N -1 3 492.338 3.951 40 10 JHCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2)S1 ZINC000409077931 570120601 /nfs/dbraw/zinc/12/06/01/570120601.db2.gz GISSGHJNOBVHTJ-OQLLNIDSSA-N -1 3 471.343 3.868 40 10 JHCBHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C ZINC000408527487 570186366 /nfs/dbraw/zinc/18/63/66/570186366.db2.gz DOIWWARAOYMBLF-HKWRFOASSA-N -1 3 458.566 3.813 40 10 JHCBHM Cc1[n-]n(-c2ccc(Br)cc2C)c(=O)c1C=Nc1ccc2c(c1)n(C)c(=O)n2C ZINC000408533531 570189097 /nfs/dbraw/zinc/18/90/97/570189097.db2.gz SVRLNVNBAKLZJI-WJDWOHSUSA-N -1 3 454.328 3.666 40 10 JHCBHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCCc1ccc(Cl)cc1 ZINC000020287264 555755728 /nfs/dbraw/zinc/75/57/28/555755728.db2.gz TUQFWUSPIZWYJQ-STZFKDTASA-N -1 3 456.886 3.620 40 10 JHCBHM CC(=O)C(=NNc1ccc(S(=O)(=O)[N-]c2nncs2)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000104124080 569841587 /nfs/dbraw/zinc/84/15/87/569841587.db2.gz YKCSTRUIMLEQPE-KJXVGZKYSA-N -1 3 478.943 3.672 40 10 JHCBHM CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000095544263 569726681 /nfs/dbraw/zinc/72/66/81/569726681.db2.gz JAFDXWVQNKUNSI-VABKMULXSA-N -1 3 457.486 3.502 40 10 JHCBHM O=C(NN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=S)c1ccccc1 ZINC000409179878 570158608 /nfs/dbraw/zinc/15/86/08/570158608.db2.gz OYRXWEYAUIFTDA-ZROIWOOFSA-N -1 3 482.324 3.543 40 10 JHCBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000408528106 570186708 /nfs/dbraw/zinc/18/67/08/570186708.db2.gz CMCMAEAVVWODBG-OCKHKDLRSA-N -1 3 473.938 3.781 40 10 JHCBHM COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)[N-]C3=NCCS3)C2=O)cc1OC ZINC000002701152 554294350 /nfs/dbraw/zinc/29/43/50/554294350.db2.gz NXUREKIKYQSGJW-LGMDPLHJSA-N -1 3 479.649 3.684 40 10 JHCBHM CCC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccc(OC)cc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000009972449 555571707 /nfs/dbraw/zinc/57/17/07/555571707.db2.gz PJFUKQUHHPUDEJ-NBCVKUGOSA-N -1 3 474.513 3.628 40 10 JHCBHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCc1ccc(OC)cc1 ZINC000100423480 569759948 /nfs/dbraw/zinc/75/99/48/569759948.db2.gz UTYDFXBQUVYIPR-JCMHNJIXSA-N -1 3 464.547 3.677 40 10 JHCBHM C[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccc(N2CCCCC2)cc1 ZINC000225848455 570024623 /nfs/dbraw/zinc/02/46/23/570024623.db2.gz LWNFHVIPYMYNBG-AWEZNQCLSA-N -1 3 451.618 3.553 40 10 JHCBHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OS(=O)(=O)c1ccccc1 ZINC000409086973 570123522 /nfs/dbraw/zinc/12/35/22/570123522.db2.gz XQOQPHYRONPBKZ-GZTJUZNOSA-N -1 3 480.951 3.613 40 10 JHCBHM Cc1[n-]n(-c2cc(Cl)ccc2Cl)c(=O)c1C=Nc1cc2c(cc1N(C)C)n(C)c(=O)n2C ZINC000408527220 570186402 /nfs/dbraw/zinc/18/64/02/570186402.db2.gz FMMXFPSUOJDRRS-KAMYIIQDSA-N -1 3 473.364 3.968 40 10 JHCBHM CCN(CC)c1cc2c(cc1N=Cc1c(C)[n-]n(-c3ccc(F)cc3)c1=O)n(C)c(=O)n2C ZINC000408535516 570190080 /nfs/dbraw/zinc/19/00/80/570190080.db2.gz SYEFZLBVERZDDA-JXAWBTAJSA-N -1 3 450.518 3.581 40 10 JHCBHM O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc([N-]S(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000030754774 526683986 /nfs/dbraw/zinc/68/39/86/526683986.db2.gz QDZPKRWSHXCQEZ-UHFFFAOYSA-N -1 3 485.993 3.907 40 10 JHCBHM CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102711412 569816969 /nfs/dbraw/zinc/81/69/69/569816969.db2.gz JAFDXWVQNKUNSI-RJGXRXQPSA-N -1 3 457.486 3.502 40 10 JHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(Br)c2)S1 ZINC000408756874 570035714 /nfs/dbraw/zinc/03/57/14/570035714.db2.gz UOSBZNOOISUHTA-YVLHZVERSA-N -1 3 495.376 3.632 40 10 JHCBHM Cc1ccc(C)n1N1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=S ZINC000409207468 570167626 /nfs/dbraw/zinc/16/76/26/570167626.db2.gz UNCFGRMJZGJTSM-ZSOIEALJSA-N -1 3 456.330 3.953 40 10 JHCBHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000408529969 570187403 /nfs/dbraw/zinc/18/74/03/570187403.db2.gz JUOXESABRMPKPR-ODLFYWEKSA-N -1 3 473.938 3.863 40 10 JHCBHM COC(=O)C=c1[n-]n(-c2ccc(OC)cc2)c(=O)c1=C(C)NCCc1c[nH]c2ccc(F)cc12 ZINC000020287429 555755707 /nfs/dbraw/zinc/75/57/07/555755707.db2.gz UUARZOPGIHVVNG-IWIPYMOSSA-N -1 3 464.497 3.688 40 10 JHCBHM CCCOc1c(I)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1OCC ZINC000032109966 556420179 /nfs/dbraw/zinc/42/01/79/556420179.db2.gz SASFNIUMCDISOO-NTEUORMPSA-N -1 3 474.320 3.585 40 10 JHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(C)c3)c(Br)c2)S1 ZINC000033768530 569634099 /nfs/dbraw/zinc/63/40/99/569634099.db2.gz FYBQSHOQHXWMMS-ZDLGFXPLSA-N -1 3 488.363 3.881 40 10 JHCBHM Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@](Cc2c[nH]c4ccccc24)(C(=O)[O-])[NH2+][C@@H]3c2ccccc2[O-])c1 ZINC000009187377 554959904 /nfs/dbraw/zinc/95/99/04/554959904.db2.gz PMFCFDUUWAOEOT-MNGFJMBLSA-N -1 3 495.535 3.698 40 10 JHCBHM CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100799185 569770511 /nfs/dbraw/zinc/77/05/11/569770511.db2.gz CDYCBOBSXDNMEZ-VJBWXMMDSA-N -1 3 458.474 3.712 40 10 JHCBHM Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000223270535 569905544 /nfs/dbraw/zinc/90/55/44/569905544.db2.gz RMVUYLMGHRMRDJ-GOTSBHOMSA-N -1 3 463.607 3.721 40 10 JHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc4ccccc4c3)cc2)S1 ZINC000408759904 570036567 /nfs/dbraw/zinc/03/65/67/570036567.db2.gz NSTACLRGECSEAV-NDENLUEZSA-N -1 3 452.513 3.714 40 10 JHCBHM CCOc1cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc(I)c1[O-] ZINC000408940967 570082568 /nfs/dbraw/zinc/08/25/68/570082568.db2.gz WAKBKDDWQULBGZ-OQLLNIDSSA-N -1 3 476.270 3.837 40 10 JHCBHM Cc1[n-]n(-c2ccc(C)c(Cl)c2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCN(C)CC1 ZINC000408526641 570186119 /nfs/dbraw/zinc/18/61/19/570186119.db2.gz CVJJDGGTNDBIMR-LGMDPLHJSA-N -1 3 479.972 3.701 40 10 JHCBHM Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C=Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C ZINC000408527286 570186430 /nfs/dbraw/zinc/18/64/30/570186430.db2.gz DFEOGDVRPNKORY-SILNSSARSA-N -1 3 458.566 3.894 40 10 JHCBHM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N(C)C ZINC000408530046 570187555 /nfs/dbraw/zinc/18/75/55/570187555.db2.gz KVXHIMCUDLTJMB-UVTDQMKNSA-N -1 3 455.316 3.816 40 10 JHCBHM COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCCc1c[nH]c2ccc(OC)cc12 ZINC000020287404 555755748 /nfs/dbraw/zinc/75/57/48/555755748.db2.gz HAGZGGZOQZMWPE-IWIPYMOSSA-N -1 3 464.497 3.688 40 10 JHCBHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCCSc1ccc(C)cc1 ZINC000020287284 555755758 /nfs/dbraw/zinc/75/57/58/555755758.db2.gz SEXPPZQLMZPMJC-JWGURIENSA-N -1 3 468.535 3.825 40 10 JHCBHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCCc1c[nH]c2ccc(F)cc12 ZINC000020287434 555756129 /nfs/dbraw/zinc/75/61/29/555756129.db2.gz NJWVUWLYCFZPFT-UCQKPKSFSA-N -1 3 479.468 3.587 40 10 JHCBHM O=C([N-]N1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000015224917 555886459 /nfs/dbraw/zinc/88/64/59/555886459.db2.gz ASOOPYKACXHFKT-NTEUORMPSA-N -1 3 464.322 3.904 40 10 JHCBHM O=C([O-])[C@@]1(Cc2c[nH]c3ccccc23)[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000102777481 569823788 /nfs/dbraw/zinc/82/37/88/569823788.db2.gz DXSRGCQCCJDVEK-UKWMHNODSA-N -1 3 499.498 3.529 40 10 JHCBHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCc1cccc(OC)c1 ZINC000112296154 569861196 /nfs/dbraw/zinc/86/11/96/569861196.db2.gz NOHLTNFINYQOEA-STZFKDTASA-N -1 3 450.520 3.634 40 10 JHCBHM CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000169688904 569871384 /nfs/dbraw/zinc/87/13/84/569871384.db2.gz BJJVWVVNARMKBX-XPWALMASSA-N -1 3 458.474 3.712 40 10 JHCBHM Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1C(=O)[O-] ZINC000223270251 569905585 /nfs/dbraw/zinc/90/55/85/569905585.db2.gz GITIGFQDXXBHAK-XZOQPEGZSA-N -1 3 463.607 3.721 40 10 JHCBHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409085250 570122959 /nfs/dbraw/zinc/12/29/59/570122959.db2.gz YZVHUYYMMHZXCG-WOJGMQOQSA-N -1 3 480.951 3.613 40 10 JHCBHM